Information card for entry 4303555

Structure parameters

• Common name: asymteric nicotinic acid tetra ethylene glycol barium copper iodide
• Formula: C60 H78 Ba2 Cl6 Cu3 I7 N4 O24
• Calculated formula: C62 H96 Ba2 Cl12 Cu3 I7 N4 O24
• SMILES: c1c(ccc[n]1[Cu]1([I][Cu]([I][Cu]([I]1)I)I)[n]1cc(ccc1)C(=[O]1)OCC[O]2CC[O]3CC[O]4CC[OH][Ba]12345678[O]=C(c1ncccc1)OCC[O]5CC[O]6CC[O]7CC[OH]8)C(=[O]1)OCC[O]2CC[O]3CC[O]4CC[OH][Ba]12345678[O]=C(c1ncccc1)OCC[O]5CC[O]6CC[O]7CC[OH]8.[I-].C(Cl)Cl.ClCCl.ClCCl.[I-].C(Cl)Cl.ClCCl.ClCCl
• Title of publication: Multitopic Ligand Design: A Concept for Single-Source Precursors
• Authors of publication: Fabienne Gschwind; Olha Sereda; Katharina M. Fromm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10535 - 10547
• a: 22.733 ± 0.005 Å
• b: 10.792 ± 0.002 Å
• c: 43.094 ± 0.009 Å
• α: 90°
• β: 104.06 ± 0.03°
• γ: 90°
• Cell volume: 10256 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No